N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C28H35N5O6S — CID 3615880

About N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 3615880) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
• PubChem CID: 3615880
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NC(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C28H35N5O6S/c1-31(2)40(36,37)33-20-21(22-9-4-6-11-25(22)33)19-24(30-27(34)23-10-5-7-12-26(23)38-3)28(35)29-13-8-14-32-15-17-39-18-16-32/h4-7,9-12,19-20H,8,13-18H2,1-3H3,(H,29,35)(H,30,34)
• InChIKey: ZLGQREFZCHZVQX-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

The IUPAC name of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 3615880) is N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

The canonical SMILES for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCCN1CCOCC1.

What is the InChIKey of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

The InChIKey is ZLGQREFZCHZVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-31(2)40(36,37)33-20-21(22-9-4-6-11-25(22)33)19-24(30-27(34)23-10-5-7-12-26(23)38-3)28(35)29-13-8-14-32-15-17-39-18-16-32/h4-7,9-12,19-20H,8,13-18H2,1-3H3,(H,29,35)(H,30,34).

What are the key properties of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 569.68 g/mol, XLogP of 1.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 3615880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).